#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 02/06/2023

data_5yOhtAoR
_audit_creation_date            2023-02-06
_audit_creation_method          "Bilbao Crystallographic Server"

_chemical_name_systematic
;
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    "Ba1 Mn2 V2 O8"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW MATERIALS"
_citation_journal_volume        7
_citation_page_first            .
_citation_page_last             .
_citation_article_id            014402
_citation_year                  2023
_citation_DOI                   10.1103/PhysRevMaterials.7.014402

loop_
_citation_author_name
"A. Pal"
"K. Anand"
"T. W. Yen"
"A. Patra"
"A. Das"
"S. M. Huang"
"E. Blundo"
"A. Polimeni"
"H. D. Yang"
"S. Chatterjee"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     37
_experiment_temperature     1.5
 
loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM5 2 2 special primary 6 .

_exptl_crystal_magnetic_properties_details
;
NPD
Direction of the spins of this collinear model is undetermined. A direction of maximal symmetry has been assumed. The other possible non-equivalent direction of maximal symmetry would be (1,1,0), with MSG Fd'd2'.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
2-dim irrep along a special direction
FM along a (the direction of the proposed AFM collinear arrangement). Ferrimagnetism along this direction is possible if the two split Mn sites adquire different moment magnitudes, which is fully compatible with the MSG (and the active irrep).
;

_parent_space_group.name_H-M_alt  'I 4_1 c d'
_parent_space_group.IT_number                       110
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 0]

_parent_space_group.child_transform_Pp_abc  'a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '-b,a,c;0,0,0'

_space_group_magn.number_BNS  45.237
_space_group_magn.name_BNS  "I b' a 2'"
_space_group_magn.point_group_name  "m'm2'"
_space_group_magn.point_group_number  "7.3.22"
_cell_length_a                 12.59800
_cell_length_b                 12.59800
_cell_length_c                 8.65710
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_cell_angle_gamma              90.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 -x,y,z+1/2,+1 
3 -x,-y,z,-1 
4 x,-y,z+1/2,-1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+1/2,y+1/2,z+1/2,+1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba1_1 Ba 0.00000 0.00000 0.00000 1
Ba1_2 Ba 0.00000 0.50000 0.25000 1
Mn1_1 Mn 0.33520 0.32810 0.25200 1
Mn1_2 Mn 0.67190 0.83520 0.50200 1
V1_1 V 0.25302 0.07669 0.11128 1
V1_2 V 0.92331 0.75302 0.36128 1
O1_1 O 0.16250 0.50700 0.04710 1
O1_2 O 0.49300 0.66250 0.29710 1
O2_1 O 0.35650 0.67080 0.51830 1
O2_2 O 0.32920 0.85650 0.76830 1
O3_1 O 0.16530 0.67840 0.75720 1
O3_2 O 0.32160 0.66530 0.00720 1
O4_1 O 0.34000 0.49580 0.23380 1
O4_2 O 0.50420 0.84000 0.48380 1

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
_atom_site_moment.magnitude
_atom_site_moment.spherical_azimuthal
_atom_site_moment.spherical_polar
Mn1_1 2.4 0.0 0.0 mx,my,mz 2.4 ? ?
Mn1_2 -2.4 0.0 0.0 mx,my,mz 2.4 ? ?

